[1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

C30H39N2O3+ — CID 87351404

IUPAC[1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESCc1ccccc1NC(=O)C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2
InChIInChI=1S/C30H38N2O3/c1-23-11-7-8-14-26(23)31-28(33)22-32-19-15-24(16-20-32)27(21-32)35-29(34)30(17-9-2-3-10-18-30)25-12-5-4-6-13-25/h4-8,11-14,24,27H,2-3,9-10,15-22H2,1H3/p+1
InChIKeyJQMACVFBFUCENQ-UHFFFAOYSA-O
MW475.65 g/mol
LogP5.38
Rot. Bonds6

About [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

[1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 87351404) has the molecular formula C30H39N2O3+ and a molecular weight of 475.65 g/mol. Its IUPAC name is [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID87351404
Molecular FormulaC30H39N2O3+
Molecular Weight475.65 g/mol
Exact Mass475.30
IUPAC Name[1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESCc1ccccc1NC(=O)C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2
InChIInChI=1S/C30H38N2O3/c1-23-11-7-8-14-26(23)31-28(33)22-32-19-15-24(16-20-32)27(21-32)35-29(34)30(17-9-2-3-10-18-30)25-12-5-4-6-13-25/h4-8,11-14,24,27H,2-3,9-10,15-22H2,1H3/p+1
InChIKeyJQMACVFBFUCENQ-UHFFFAOYSA-O
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-(2-anilino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397793
[(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397794
[(3R)-1-(2-anilino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
CID 72545786
[(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
CID 72545787
Ethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-4-phenylpiperidine-4-carboxylate
CID 4914426
Methyl 2-[4-[4-(2-ethylbutanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666777
4-Phenyl-1-[(2-trifluoromethyl-phenylcarbamoyl)-methyl]-piperidine-4-carboxylic acid ethyl ester
CID 618749
Ethyl 1-{[(4-fluorophenyl)carbamoyl]methyl}-4-phenylpiperidine-4-carboxylate
CID 5021379
Ethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 16665194
[(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 24990006
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate
CID 46840262
(R)-quinuclidin-3-yl 2-(3-fluorophenyl)-2-(3-fluorophenylamino)acetate
CID 46840264

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 87351404) is [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is Cc1ccccc1NC(=O)C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2.
What is the InChIKey of [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is JQMACVFBFUCENQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38N2O3/c1-23-11-7-8-14-26(23)31-28(33)22-32-19-15-24(16-20-32)27(21-32)35-29(34)30(17-9-2-3-10-18-30)25-12-5-4-6-13-25/h4-8,11-14,24,27H,2-3,9-10,15-22H2,1H3/p+1.
What are the key properties of [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
[1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 475.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 87351404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).